1-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

• ChemBase编号: 487036
• 分子式: C24H24FNO2
• 平均质量: 377.4512632
• 单一同位素质量: 377.17910723
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C24H24FNO2/c25-22-8-4-7-19(13-22)16-26-11-12-28-24-10-9-20(15-21(24)17-26)23(27)14-18-5-2-1-3-6-18/h1-10,13,15,23,27H,11-12,14,16-17H2
• InChIKey: CVEOZQZVSBVYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-phenylethanol
• 别名: 1-[4-(3-fluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3988283
• LogD (pH = 7.4): 4.651891
• Log P: 4.758173
• 摩尔折射率: 109.7776 cm^3
• 极化性: 42.22108 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.84
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5